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lammps/src
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Axel Kohlmeyer ffda7fcc04 simpler interfaces
2021-03-11 14:02:21 -05:00
..
ASPHERE
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
BODY
one more change
2021-02-26 15:58:26 -05:00
CLASS2
fix bug not ported to USER-OMP version and adapt code style
2021-02-24 20:18:02 -05:00
COLLOID
fix bugs found by or avoid warnings from coverity scan
2021-02-26 15:55:20 -05:00
COMPRESS
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
CORESHELL
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
DEPEND
…
DIPOLE
replace use of math_vector.h with math_extra.h in some more pair styles
2021-01-15 17:25:44 -05:00
fmt
silence compiler warnings with IBM XL compilers
2021-02-04 18:08:41 -05:00
GPU
small cleanup in fix gpu
2021-02-25 10:30:26 -05:00
GRANULAR
small fix for previous fix for fix pour and fix deposit
2021-03-05 14:15:59 -05:00
KIM
use utils::strmatch instead of strchr
2021-02-26 12:47:21 -06:00
KOKKOS
Fix compiler error uncovered by a host-only Kokkos build
2021-02-10 22:26:40 -05:00
KSPACE
Extent extract method of PairBuckCoulMSM
2021-02-28 11:21:38 +01:00
LATTE
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
MAKE
Feb2021 GPU Package Update - Core LAMMPS Files
2021-02-15 08:37:38 -08:00
MANYBODY
avoid integer overflow when computing memory usage
2021-02-06 18:15:48 -05:00
MC
fix bugs found by or avoid warnings from coverity scan
2021-02-26 15:55:20 -05:00
MESSAGE
remove last v_setup() calls from fixes
2021-01-21 17:36:20 -07:00
MISC
small fix for previous fix for fix pour and fix deposit
2021-03-05 14:15:59 -05:00
MLIAP
Fixed bigint check
2021-03-08 14:00:34 -07:00
MOLECULE
fix a few more issues in USER-OMP and update indentation
2021-02-24 20:45:07 -05:00
MPIIO
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
MSCG
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
OPT
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -05:00
PERI
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
POEMS
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
PYTHON
fix pyx file location
2021-03-08 12:15:21 -05:00
QEQ
convert to double early when computing memory usage
2021-02-05 19:42:40 -05:00
REPLICA
Merge branch 'master' into collected-small-changes
2021-02-08 22:46:21 -05:00
RIGID
Merge branch 'master' into collected-small-changes
2021-02-08 22:46:21 -05:00
SHOCK
fix bugs found by or avoid warnings from coverity scan
2021-02-26 15:55:20 -05:00
SNAP
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
SPIN
should use ev_init() not ev_setup()
2021-02-09 09:17:08 -05:00
SRD
make use of utils::strdup()
2021-02-04 17:33:02 -05:00
STUBS
make MPI STUBS a C++ library so its symbols won't collide when loading a real MPI library
2021-02-17 15:02:02 -05:00
USER-ADIOS
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
USER-ATC
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
USER-AWPMD
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
USER-BOCS
fix whitespace issues
2021-01-26 18:39:02 -05:00
USER-CGDNA
change '){' tp ') {'
2021-01-05 15:45:52 -05:00
USER-CGSDK
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
USER-COLVARS
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
USER-DIFFRACTION
avoid overflows when computing time or timestep related values
2021-02-06 18:15:24 -05:00
USER-DPD
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -05:00
USER-DRUDE
Update affiliations
2021-02-15 15:05:40 +01:00
USER-EFF
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
USER-FEP
Update affiliation in fep
2021-02-15 15:00:34 +01:00
USER-H5MD
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
USER-INTEL
Fix for hybrid pair style with certain combinations of USER-INTEL styles.
2021-02-19 05:59:25 -08:00
USER-LB
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
USER-MANIFOLD
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
USER-MEAMC
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
USER-MESODPD
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
USER-MESONT
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
USER-MGPT
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
USER-MISC
fix a few more issues in USER-OMP and update indentation
2021-02-24 20:45:07 -05:00
USER-MOFFF
Replace a few more 2s with VIRIAL_FDOTR
2020-11-16 16:36:06 -05:00
USER-MOLFILE
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
USER-NETCDF
fix spelling ( https://en.wiktionary.org/wiki/existant )
2021-01-29 09:09:36 -05:00
USER-OMP
Merge branch 'master' into relres-update
2021-02-28 23:20:44 -05:00
USER-PHONON
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -05:00
USER-PLUMED
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
USER-PTM
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
USER-QMMM
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
USER-QTB
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
USER-QUIP
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
USER-REACTION
Merge pull request #2624 from rbberger/collected_small_changes
2021-02-26 20:38:47 -05:00
USER-REAXC
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -05:00
USER-SCAFACOS
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
USER-SDPD
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
USER-SMD
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
USER-SMTBQ
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
USER-SPH
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
USER-TALLY
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
USER-UEF
change '){' tp ') {'
2021-01-05 15:45:52 -05:00
USER-VTK
ID strings are immutable, so make them const char * arguments
2021-02-03 21:13:54 -05:00
USER-YAFF
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
VORONOI
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
.gitignore
update src/.gitignore
2021-02-09 00:40:55 -05:00
accelerator_kokkos.h
…
accelerator_omp.h
…
angle_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
angle_deprecated.h
…
angle_hybrid.cpp
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -05:00
angle_hybrid.h
…
angle_zero.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
angle_zero.h
…
angle.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
angle.h
clarified Voigt ordering and non-Voigt ordering for virial[6]
2021-02-10 09:55:28 -07:00
arg_info.cpp
add support for processing "d_" and "i_" for DNAME and INAME, respectively
2021-02-01 09:07:15 -05:00
arg_info.h
whitespace
2021-02-01 10:14:31 -05:00
atom_map.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
atom_map.h
…
atom_masks.h
start correcting atom spin/kk
2020-09-29 08:06:41 -06:00
atom_vec_atomic.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
atom_vec_atomic.h
big update
2020-08-24 16:54:16 +02:00
atom_vec_body.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
atom_vec_body.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
atom_vec_charge.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
atom_vec_charge.h
big update
2020-08-24 16:54:16 +02:00
atom_vec_ellipsoid.cpp
pretty
2020-10-30 13:21:01 -04:00
atom_vec_ellipsoid.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
atom_vec_hybrid.cpp
correct/improve warning messages related to per-atom properties
2020-12-14 18:24:50 -05:00
atom_vec_hybrid.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
atom_vec_line.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
atom_vec_line.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
atom_vec_sphere.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
atom_vec_sphere.h
big update
2020-08-24 16:54:16 +02:00
atom_vec_tri.cpp
more Voigt clarifications
2021-02-10 09:58:53 -07:00
atom_vec_tri.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
atom_vec.cpp
use constexpr instead of define for better typechecking
2020-12-22 10:40:28 -05:00
atom_vec.h
Merge branch 'master' into symbolic-atom-constants
2020-09-15 14:58:13 -04:00
atom.cpp
replace a few more cases of atoi()/atof() with utils::*numeric() functions
2021-02-21 15:09:50 -05:00
atom.h
Add datatype introspection methods to library
2020-09-17 13:43:43 -04:00
balance.cpp
whitespace fixes
2020-12-18 22:45:26 -05:00
balance.h
…
body.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
body.h
more include file updates found by iwyu
2020-09-02 22:52:22 -04:00
bond_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
bond_deprecated.h
…
bond_hybrid.cpp
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -05:00
bond_hybrid.h
…
bond_zero.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
bond_zero.h
big update
2020-08-24 16:54:16 +02:00
bond.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
bond.h
clarified Voigt ordering and non-Voigt ordering for virial[6]
2021-02-10 09:55:28 -07:00
change_box.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
change_box.h
…
citeme.cpp
use correct data type for storing hashes
2021-02-26 09:49:06 -05:00
citeme.h
use correct data type for storing hashes
2021-02-26 09:49:06 -05:00
comm_brick.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
comm_brick.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
comm_tiled.cpp
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
comm_tiled.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
comm.cpp
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -05:00
comm.h
Merge pull request #2358 from eagunn/iss2345
2020-09-15 17:41:24 -04:00
compute_adf.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_adf.h
…
compute_aggregate_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_aggregate_atom.h
…
compute_angle_local.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_angle_local.h
…
compute_angle.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_angle.h
…
compute_angmom_chunk.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
compute_angmom_chunk.h
…
compute_bond_local.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_bond_local.h
…
compute_bond.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_bond.h
…
compute_centro_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_centro_atom.h
…
compute_centroid_stress_atom.cpp
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
compute_centroid_stress_atom.h
…
compute_chunk_atom.cpp
fix bugs found by or avoid warnings from coverity scan
2021-02-26 15:55:20 -05:00
compute_chunk_atom.h
fix up some comments
2020-09-14 12:05:45 -06:00
compute_chunk_spread_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_chunk_spread_atom.h
…
compute_cluster_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_cluster_atom.h
…
compute_cna_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_cna_atom.h
…
compute_com_chunk.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
compute_com_chunk.h
…
compute_com.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_com.h
…
compute_contact_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_contact_atom.h
…
compute_coord_atom.cpp
apply utils::strdup() in a few more cases
2021-02-04 17:52:32 -05:00
compute_coord_atom.h
big update
2020-08-24 16:54:16 +02:00
compute_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_deprecated.h
…
compute_dihedral_local.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_dihedral_local.h
…
compute_dihedral.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_dihedral.h
…
compute_dipole_chunk.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
compute_dipole_chunk.h
…
compute_displace_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_displace_atom.h
…
compute_erotate_sphere_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_erotate_sphere_atom.h
…
compute_erotate_sphere.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_erotate_sphere.h
…
compute_fragment_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_fragment_atom.h
big update
2020-08-24 16:54:16 +02:00
compute_global_atom.cpp
fix bugs found by or avoid warnings from coverity scan
2021-02-26 15:55:20 -05:00
compute_global_atom.h
…
compute_group_group.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_group_group.h
…
compute_gyration_chunk.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
compute_gyration_chunk.h
…
compute_gyration.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_gyration.h
…
compute_heat_flux.cpp
put consistent definition of INVOKED_* constants as enumerator into compute.h
2021-01-31 20:13:47 -05:00
compute_heat_flux.h
…
compute_hexorder_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_hexorder_atom.h
…
compute_improper_local.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_improper_local.h
…
compute_improper.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_improper.h
…
compute_inertia_chunk.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
compute_inertia_chunk.h
…
compute_ke_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_ke_atom.h
…
compute_ke.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_ke.h
…
compute_msd_chunk.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
compute_msd_chunk.h
…
compute_msd.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_msd.h
…
compute_omega_chunk.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
compute_omega_chunk.h
…
compute_orientorder_atom.cpp
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -05:00
compute_orientorder_atom.h
consolidate multiple factorial() function definitions into MathSpecial::factorial()
2020-12-17 12:47:04 -05:00
compute_pair_local.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_pair_local.h
…
compute_pair.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_pair.h
…
compute_pe_atom.cpp
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
compute_pe_atom.h
…
compute_pe.cpp
intial refactoring of THERMO_ENERGY mask
2021-01-21 10:31:53 -07:00
compute_pe.h
…
compute_pressure.cpp
USER-BOCS and other compute pressures
2021-01-21 17:27:45 -07:00
compute_pressure.h
clarified Voigt ordering and non-Voigt ordering for virial[6]
2021-02-10 09:55:28 -07:00
compute_property_atom.cpp
make use of utils::strdup()
2021-02-04 17:33:02 -05:00
compute_property_atom.h
big update
2020-08-24 16:54:16 +02:00
compute_property_chunk.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
compute_property_chunk.h
…
compute_property_local.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_property_local.h
…
compute_rdf.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_rdf.h
…
compute_reduce_chunk.cpp
Merge remote-tracking branch 'github/master' into arg-info-class
2021-02-03 17:43:49 -05:00
compute_reduce_chunk.h
…
compute_reduce_region.cpp
Merge remote-tracking branch 'github/master' into arg-info-class
2021-02-02 11:33:01 -05:00
compute_reduce_region.h
…
compute_reduce.cpp
replace a few more cases of atoi()/atof() with utils::*numeric() functions
2021-02-21 15:09:50 -05:00
compute_reduce.h
convert some more files
2021-01-31 21:47:55 -05:00
compute_slice.cpp
Merge remote-tracking branch 'github/master' into arg-info-class
2021-02-02 11:33:01 -05:00
compute_slice.h
…
compute_stress_atom.cpp
fix typo
2021-02-08 20:03:13 -05:00
compute_stress_atom.h
…
compute_temp_chunk.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
compute_temp_chunk.h
…
compute_temp_com.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_temp_com.h
…
compute_temp_deform.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_temp_deform.h
…
compute_temp_partial.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_temp_partial.h
…
compute_temp_profile.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_temp_profile.h
…
compute_temp_ramp.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_temp_ramp.h
…
compute_temp_region.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_temp_region.h
…
compute_temp_sphere.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_temp_sphere.h
…
compute_temp.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_temp.h
…
compute_torque_chunk.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
compute_torque_chunk.h
…
compute_vacf.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_vacf.h
…
compute_vcm_chunk.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
compute_vcm_chunk.h
…
compute.cpp
put consistent definition of INVOKED_* constants as enumerator into compute.h
2021-01-31 20:13:47 -05:00
compute.h
put consistent definition of INVOKED_* constants as enumerator into compute.h
2021-01-31 20:13:47 -05:00
create_atoms.cpp
correct initialization and memory leaks issues detected by valgrind
2021-02-08 10:39:59 -05:00
create_atoms.h
Revert "support choosing the molecule index from the set of molecules in a template"
2020-10-26 15:46:58 -04:00
create_bonds.cpp
fix issues with multiple uses of create_bonds command
2021-02-12 06:15:05 -06:00
create_bonds.h
…
create_box.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
create_box.h
…
delete_atoms.cpp
fix segfault: must not count bonds on atoms that are not in a molecule
2020-10-28 15:11:19 -04:00
delete_atoms.h
…
delete_bonds.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
delete_bonds.h
…
Depend.sh
update build system to make it auto-adapt to include python support or not into MLIAP
2020-12-07 17:35:10 -05:00
deprecated.cpp
add removed commands to Deprecated commands list and processing
2021-02-23 09:36:20 -05:00
deprecated.h
add removed commands to Deprecated commands list and processing
2021-02-23 09:36:20 -05:00
dihedral_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
dihedral_deprecated.h
…
dihedral_hybrid.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
dihedral_hybrid.h
…
dihedral_zero.cpp
add missing writedata=1 setting in constructor
2021-02-24 20:41:53 -05:00
dihedral_zero.h
…
dihedral.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
dihedral.h
clarified Voigt ordering and non-Voigt ordering for virial[6]
2021-02-10 09:55:28 -07:00
displace_atoms.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
displace_atoms.h
…
domain.cpp
fix bug using the wrong flag variable and print warning only if a change was made
2020-11-06 17:14:48 -05:00
domain.h
more Voigt clarifications
2021-02-10 09:58:53 -07:00
dump_atom.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
dump_atom.h
big update
2020-08-24 16:54:16 +02:00
dump_cfg.cpp
correct dump style cfg label generation
2021-02-11 07:54:28 -05:00
dump_cfg.h
…
dump_custom.cpp
small corrections for dump custom
2021-02-03 21:06:04 -05:00
dump_custom.h
IDs are immutable strings
2021-02-01 09:08:07 -05:00
dump_dcd.cpp
must not check for compatible dump frequency when using write_dump
2020-10-23 04:20:40 -04:00
dump_dcd.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
dump_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
dump_deprecated.h
…
dump_image.cpp
make use of utils::strdup()
2021-02-04 17:33:02 -05:00
dump_image.h
remove inactive code and documentation for dump image persp option
2020-09-28 08:19:26 -04:00
dump_local.cpp
Merge remote-tracking branch 'github/master' into arg-info-class
2021-02-02 11:33:01 -05:00
dump_local.h
IDs are immutable strings
2021-02-01 10:12:13 -05:00
dump_movie.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
dump_movie.h
…
dump_xyz.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
dump_xyz.h
…
dump.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
dump.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
error.cpp
try to catch format errors from fmtlib
2021-02-26 14:08:38 -05:00
error.h
more include file updates
2020-09-02 21:44:04 -04:00
exceptions.h
big update
2020-08-24 16:54:16 +02:00
Fetch.sh
big update
2020-08-24 16:54:16 +02:00
file_writer.h
update formatting style to be more consistent
2020-09-21 02:04:58 -04:00
finish.cpp
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
finish.h
…
fix_adapt.cpp
fix strdup() vs utils::strdup() bug
2021-02-05 17:16:38 -05:00
fix_adapt.h
big update
2020-08-24 16:54:16 +02:00
fix_addforce.cpp
replace atoi() with utils::inumeric()
2021-02-19 10:27:31 -05:00
fix_addforce.h
…
fix_ave_atom.cpp
cast timestep related expressions to bigint before they can overflow
2021-02-05 19:41:17 -05:00
fix_ave_atom.h
…
fix_ave_chunk.cpp
Fix wrong group name output in fix ave/chunk
2021-02-25 15:34:29 -05:00
fix_ave_chunk.h
Fix wrong group name output in fix ave/chunk
2021-02-25 15:34:29 -05:00
fix_ave_correlate.cpp
whitespace fixes
2021-02-08 21:45:58 -05:00
fix_ave_correlate.h
…
fix_ave_histo_weight.cpp
fix bugs found by or avoid warnings from coverity scan
2021-02-26 15:55:20 -05:00
fix_ave_histo_weight.h
…
fix_ave_histo.cpp
address argument indexing bug reported by stan
2021-02-05 13:56:47 -05:00
fix_ave_histo.h
…
fix_ave_time.cpp
more files with ArgInfo support added
2021-02-03 16:39:01 -05:00
fix_ave_time.h
…
fix_aveforce.cpp
make use of utils::strdup()
2021-02-04 17:33:02 -05:00
fix_aveforce.h
…
fix_balance.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_balance.h
…
fix_box_relax.cpp
update a few more comments
2021-02-10 14:27:17 -05:00
fix_box_relax.h
…
fix_controller.cpp
more files with ArgInfo support added
2021-02-03 16:39:01 -05:00
fix_controller.h
…
fix_deform.cpp
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
fix_deform.h
…
fix_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_deprecated.h
…
fix_drag.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_drag.h
…
fix_dt_reset.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_dt_reset.h
…
fix_dummy.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_dummy.h
big update
2020-08-24 16:54:16 +02:00
fix_enforce2d.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_enforce2d.h
…
fix_external.cpp
change virial_atom to virial_peratom
2021-01-21 12:00:16 -07:00
fix_external.h
…
fix_gravity.cpp
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
fix_gravity.h
…
fix_group.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_group.h
…
fix_halt.cpp
continue adding ArgInfo support
2021-02-03 10:52:16 -05:00
fix_halt.h
…
fix_heat.cpp
make use of utils::strdup()
2021-02-04 17:33:02 -05:00
fix_heat.h
…
fix_indent.cpp
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
fix_indent.h
…
fix_langevin.cpp
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
fix_langevin.h
…
fix_lineforce.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_lineforce.h
…
fix_minimize.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
fix_minimize.h
…
fix_momentum.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_momentum.h
…
fix_move.cpp
make use of utils::strdup()
2021-02-04 17:33:02 -05:00
fix_move.h
…
fix_neigh_history.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
fix_neigh_history.h
whitespace fixes
2020-11-25 16:51:43 -05:00
fix_nh_sphere.cpp
remove use of math_vector.h from /sphere integrator fixes
2021-01-15 16:55:23 -05:00
fix_nh_sphere.h
…
fix_nh.cpp
Fix return values of extract for pressure variables
2021-03-01 09:48:31 +10:00
fix_nh.h
some more IWYU tweaks
2020-09-04 09:23:20 -04:00
fix_nph_sphere.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_nph_sphere.h
…
fix_nph.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_nph.h
…
fix_npt_sphere.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_npt_sphere.h
…
fix_npt.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_npt.h
…
fix_numdiff.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
fix_numdiff.h
…
fix_nve_limit.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_nve_limit.h
…
fix_nve_noforce.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_nve_noforce.h
…
fix_nve_sphere.cpp
remove use of math_vector.h from /sphere integrator fixes
2021-01-15 16:55:23 -05:00
fix_nve_sphere.h
…
fix_nve.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_nve.h
…
fix_nvt_sllod.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_nvt_sllod.h
…
fix_nvt_sphere.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_nvt_sphere.h
…
fix_nvt.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_nvt.h
…
fix_planeforce.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_planeforce.h
…
fix_press_berendsen.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_press_berendsen.h
…
fix_print.cpp
replace variable name "string" with "text" to avoid confusion with std::string
2021-02-04 17:33:54 -05:00
fix_print.h
replace variable name "string" with "text" to avoid confusion with std::string
2021-02-04 17:33:54 -05:00
fix_property_atom.cpp
replace a few more cases of atoi()/atof() with utils::*numeric() functions
2021-02-21 15:09:50 -05:00
fix_property_atom.h
…
fix_read_restart.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
fix_read_restart.h
…
fix_recenter.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_recenter.h
…
fix_respa.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
fix_respa.h
…
fix_restrain.cpp
changes to fixes that use THERMO_ENERGY
2021-01-21 11:32:11 -07:00
fix_restrain.h
big update
2020-08-24 16:54:16 +02:00
fix_setforce.cpp
apply utils::strdup() in a few more cases
2021-02-04 17:52:32 -05:00
fix_setforce.h
big update
2020-08-24 16:54:16 +02:00
fix_spring_chunk.cpp
changes to fixes that use THERMO_ENERGY
2021-01-21 11:32:11 -07:00
fix_spring_chunk.h
big update
2020-08-24 16:54:16 +02:00
fix_spring_rg.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_spring_rg.h
big update
2020-08-24 16:54:16 +02:00
fix_spring_self.cpp
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
fix_spring_self.h
…
fix_spring.cpp
changes to fixes that use THERMO_ENERGY
2021-01-21 11:32:11 -07:00
fix_spring.h
…
fix_store_force.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
fix_store_force.h
…
fix_store_state.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
fix_store_state.h
…
fix_store.cpp
avoid overflow when computing memory address offsets on 64-bit machines
2021-02-05 19:42:07 -05:00
fix_store.h
…
fix_temp_berendsen.cpp
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
fix_temp_berendsen.h
big update
2020-08-24 16:54:16 +02:00
fix_temp_csld.cpp
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
fix_temp_csld.h
big update
2020-08-24 16:54:16 +02:00
fix_temp_csvr.cpp
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
fix_temp_csvr.h
big update
2020-08-24 16:54:16 +02:00
fix_temp_rescale.cpp
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
fix_temp_rescale.h
big update
2020-08-24 16:54:16 +02:00
fix_tmd.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_tmd.h
…
fix_vector.cpp
continue adding ArgInfo support
2021-02-03 10:52:16 -05:00
fix_vector.h
…
fix_viscous.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_viscous.h
…
fix_wall_harmonic.cpp
changes to fixes that use THERMO_ENERGY
2021-01-21 11:32:11 -07:00
fix_wall_harmonic.h
…
fix_wall_lj93.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_wall_lj93.h
…
fix_wall_lj126.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_wall_lj126.h
…
fix_wall_lj1043.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_wall_lj1043.h
…
fix_wall_morse.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_wall_morse.h
…
fix_wall_reflect.cpp
apply utils::strdup() in a few more cases
2021-02-04 17:52:32 -05:00
fix_wall_reflect.h
…
fix_wall_region.cpp
change virial_atom to virial_peratom
2021-01-21 12:00:16 -07:00
fix_wall_region.h
…
fix_wall.cpp
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
fix_wall.h
…
fix.cpp
fix whitespace issues
2021-01-26 18:39:02 -05:00
fix.h
fix whitespace issues
2021-01-26 18:39:02 -05:00
fmtlib_format.cpp
update fmtlib to version 7.1.3
2020-11-25 16:51:43 -05:00
fmtlib_os.cpp
update fmtlib to version 7.1.3
2020-11-25 16:51:43 -05:00
force.cpp
remove meaningless typecast
2021-02-02 14:36:37 -05:00
force.h
insure cvflag is zero, other tweaks
2020-11-18 15:05:11 -07:00
group.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
group.h
more include file updates
2020-09-02 21:44:04 -04:00
hashlittle.cpp
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
hashlittle.h
use #include <cstdint> now that we require C++11
2020-04-21 19:31:57 -04:00
image.cpp
Fix bug in dump image ssao depth shading
2021-02-19 15:20:09 -07:00
image.h
Fix bug in dump image ssao depth shading
2021-02-19 15:20:09 -07:00
imbalance_group.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
imbalance_group.h
big update
2020-08-24 16:54:16 +02:00
imbalance_neigh.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
imbalance_neigh.h
big update
2020-08-24 16:54:16 +02:00
imbalance_store.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
imbalance_store.h
big update
2020-08-24 16:54:16 +02:00
imbalance_time.cpp
stabilize timer based load balancing by adding minimum time of 0.1 seconds
2021-03-05 05:40:28 -05:00
imbalance_time.h
big update
2020-08-24 16:54:16 +02:00
imbalance_var.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
imbalance_var.h
big update
2020-08-24 16:54:16 +02:00
imbalance.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
imbalance.h
big update
2020-08-24 16:54:16 +02:00
improper_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
improper_deprecated.h
…
improper_hybrid.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
improper_hybrid.h
…
improper_zero.cpp
add missing writedata=1 setting in constructor
2021-02-24 20:41:53 -05:00
improper_zero.h
…
improper.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
improper.h
clarified Voigt ordering and non-Voigt ordering for virial[6]
2021-02-10 09:55:28 -07:00
info.cpp
Use mallinfo2 with glibc >= 2.33
2021-02-19 13:22:35 -05:00
info.h
start creating API for querying accelerator package features
2021-01-11 11:08:22 -05:00
input.cpp
next iteration: rename functions/files, split header, store dso handle
2021-03-11 07:26:57 -05:00
input.h
add unload/list commands
2021-03-10 09:50:28 -05:00
Install.sh
…
integrate.cpp
initial attempt to refactor the citation logging in LAMMPS
2020-12-27 12:14:12 -05:00
integrate.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
irregular.cpp
avoid overflow when computing memory address offsets on 64-bit machines
2021-02-05 19:42:07 -05:00
irregular.h
Merge pull request #2358 from eagunn/iss2345
2020-09-15 17:41:24 -04:00
kspace_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
kspace_deprecated.h
…
kspace.cpp
replace a few more cases of atoi()/atof() with utils::*numeric() functions
2021-02-21 15:09:50 -05:00
kspace.h
clarified Voigt ordering and non-Voigt ordering for virial[6]
2021-02-10 09:55:28 -07:00
lammps.cpp
Feb2021 GPU Package Update - Core LAMMPS Files
2021-02-15 08:37:38 -08:00
lammps.h
initial attempt to refactor the citation logging in LAMMPS
2020-12-27 12:14:12 -05:00
lammpsplugin.h
simpler interfaces
2021-03-11 14:02:21 -05:00
lattice.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
lattice.h
big update
2020-08-24 16:54:16 +02:00
library.cpp
support checking the size of MPI communicators and fail if LAMMPS and mpi4py have a mismatch
2021-02-16 20:22:18 -05:00
library.h
add c-library interface and export to python
2021-01-12 20:10:47 -05:00
lmppython.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
lmppython.h
big update
2020-08-24 16:54:16 +02:00
lmprestart.h
big update
2020-08-24 16:54:16 +02:00
lmptype.h
work around PGI compiler issues
2020-12-15 14:32:18 -05:00
lmpwindows.h
…
main.cpp
catch format errors and print suitable error message
2021-03-05 18:04:05 -05:00
Make.sh
big update
2020-08-24 16:54:16 +02:00
Makefile
must purge python/build folder so we don't inherit outdated files
2021-02-09 14:12:43 -05:00
Makefile.list
big update
2020-08-24 16:54:16 +02:00
Makefile.package.empty
…
Makefile.package.settings.empty
…
Makefile.print
include options to link to the LAMMPS library in mode=print output
2020-04-08 18:36:30 -04:00
math_const.h
use C++11 constexpr instead of C++98 const.
2020-12-17 13:00:51 -05:00
math_eigen_impl.h
more consistent formatting for conditionals and loops
2021-01-05 15:42:35 -05:00
math_eigen.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
math_eigen.h
update copyright headers to match LAMMPS' conventions
2020-09-16 17:35:58 -04:00
math_extra.cpp
more Voigt clarifications
2021-02-10 09:58:53 -07:00
math_extra.h
more Voigt clarifications
2021-02-10 09:58:53 -07:00
math_special.cpp
whitespace
2020-12-17 17:43:04 -05:00
math_special.h
consolidate multiple factorial() function definitions into MathSpecial::factorial()
2020-12-17 12:47:04 -05:00
memory.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
memory.h
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -05:00
min_cg.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
min_cg.h
…
min_fire_old.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
min_fire_old.h
…
min_fire.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
min_fire.h
…
min_hftn.cpp
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
min_hftn.h
…
min_linesearch.cpp
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
min_linesearch.h
…
min_quickmin.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
min_quickmin.h
…
min_sd.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
min_sd.h
…
min.cpp
Update remaining lines
2020-11-16 16:23:30 -05:00
min.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
minimize.cpp
initial attempt to refactor the citation logging in LAMMPS
2020-12-27 12:14:12 -05:00
minimize.h
…
modify.cpp
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
modify.h
intial refactoring of THERMO_ENERGY mask
2021-01-21 10:31:53 -07:00
molecule.cpp
update a few more error messages
2021-03-03 13:43:54 -05:00
molecule.h
open() method not really needed.
2021-03-03 08:43:23 -05:00
mpiio.h
big update
2020-08-24 16:54:16 +02:00
my_page.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
my_page.h
Manually resolve two rebase conflicts.
2020-09-14 12:04:51 -06:00
my_pool_chunk.cpp
avoid overflow when computing memory address offsets on 64-bit machines
2021-02-05 19:42:07 -05:00
my_pool_chunk.h
fix minor issues
2020-09-08 16:43:10 -04:00
nbin_standard.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nbin_standard.h
…
nbin.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
nbin.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
neigh_list.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
neigh_list.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
neigh_request.cpp
whitespace
2021-02-12 06:15:05 -06:00
neigh_request.h
…
neighbor.cpp
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
neighbor.h
reduce size of executable/library by replacing static const int with enum
2020-12-17 12:06:44 -05:00
npair_copy.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_copy.h
…
npair_full_bin_atomonly.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_full_bin_atomonly.h
…
npair_full_bin_ghost.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_full_bin_ghost.h
…
npair_full_bin.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_full_bin.h
…
npair_full_multi.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_full_multi.h
…
npair_full_nsq_ghost.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_full_nsq_ghost.h
…
npair_full_nsq.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_full_nsq.h
…
npair_half_bin_atomonly_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_bin_atomonly_newton.h
…
npair_half_bin_newtoff_ghost.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_bin_newtoff_ghost.h
…
npair_half_bin_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_bin_newtoff.h
…
npair_half_bin_newton_tri.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_bin_newton_tri.h
…
npair_half_bin_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_bin_newton.h
…
npair_half_multi_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_multi_newtoff.h
…
npair_half_multi_newton_tri.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_multi_newton_tri.h
…
npair_half_multi_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_multi_newton.h
…
npair_half_nsq_newtoff_ghost.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_nsq_newtoff_ghost.h
…
npair_half_nsq_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_nsq_newtoff.h
…
npair_half_nsq_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_nsq_newton.h
…
npair_half_respa_bin_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_respa_bin_newtoff.h
…
npair_half_respa_bin_newton_tri.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_respa_bin_newton_tri.h
…
npair_half_respa_bin_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_respa_bin_newton.h
…
npair_half_respa_nsq_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_respa_nsq_newtoff.h
…
npair_half_respa_nsq_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_respa_nsq_newton.h
…
npair_half_size_bin_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_size_bin_newtoff.h
…
npair_half_size_bin_newton_tri.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_size_bin_newton_tri.h
…
npair_half_size_bin_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_size_bin_newton.h
…
npair_half_size_multi_newtoff.cpp
silence compiler warnings
2020-12-29 10:31:35 -05:00
npair_half_size_multi_newtoff.h
Minor updates and documentation
2020-10-09 11:38:18 -06:00
npair_half_size_multi_newton_tri.cpp
silence compiler warnings
2020-12-29 10:31:35 -05:00
npair_half_size_multi_newton_tri.h
Minor updates and documentation
2020-10-09 11:38:18 -06:00
npair_half_size_multi_newton.cpp
silence compiler warnings
2020-12-29 10:31:35 -05:00
npair_half_size_multi_newton.h
Minor updates and documentation
2020-10-09 11:38:18 -06:00
npair_half_size_nsq_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_size_nsq_newtoff.h
…
npair_half_size_nsq_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_size_nsq_newton.h
…
npair_halffull_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_halffull_newtoff.h
…
npair_halffull_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_halffull_newton.h
…
npair_skip_respa.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_skip_respa.h
…
npair_skip_size_off2on_oneside.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_skip_size_off2on_oneside.h
…
npair_skip_size_off2on.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_skip_size_off2on.h
…
npair_skip_size.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_skip_size.h
…
npair_skip.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_skip.h
…
npair.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair.h
…
nstencil_full_bin_2d.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_full_bin_2d.h
…
nstencil_full_bin_3d.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_full_bin_3d.h
…
nstencil_full_ghost_bin_2d.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_full_ghost_bin_2d.h
…
nstencil_full_ghost_bin_3d.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_full_ghost_bin_3d.h
…
nstencil_full_multi_2d.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_full_multi_2d.h
…
nstencil_full_multi_3d.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_full_multi_3d.h
…
nstencil_half_bin_2d_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_half_bin_2d_newtoff.h
…
nstencil_half_bin_2d_newton_tri.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_half_bin_2d_newton_tri.h
…
nstencil_half_bin_2d_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_half_bin_2d_newton.h
…
nstencil_half_bin_3d_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_half_bin_3d_newtoff.h
…
nstencil_half_bin_3d_newton_tri.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_half_bin_3d_newton_tri.h
…
nstencil_half_bin_3d_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_half_bin_3d_newton.h
…
nstencil_half_ghost_bin_2d_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_half_ghost_bin_2d_newtoff.h
…
nstencil_half_ghost_bin_3d_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_half_ghost_bin_3d_newtoff.h
…
nstencil_half_multi_2d_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_half_multi_2d_newtoff.h
…
nstencil_half_multi_2d_newton_tri.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_half_multi_2d_newton_tri.h
…
nstencil_half_multi_2d_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_half_multi_2d_newton.h
…
nstencil_half_multi_3d_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_half_multi_3d_newtoff.h
…
nstencil_half_multi_3d_newton_tri.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_half_multi_3d_newton_tri.h
…
nstencil_half_multi_3d_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_half_multi_3d_newton.h
…
nstencil.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
nstencil.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
ntopo_angle_all.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_angle_all.h
…
ntopo_angle_partial.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_angle_partial.h
…
ntopo_angle_template.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_angle_template.h
…
ntopo_bond_all.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_bond_all.h
…
ntopo_bond_partial.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_bond_partial.h
…
ntopo_bond_template.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_bond_template.h
…
ntopo_dihedral_all.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_dihedral_all.h
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ntopo_dihedral_partial.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_dihedral_partial.h
…
ntopo_dihedral_template.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_dihedral_template.h
…
ntopo_improper_all.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_improper_all.h
…
ntopo_improper_partial.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_improper_partial.h
…
ntopo_improper_template.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_improper_template.h
…
ntopo.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
ntopo.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
omp_compat.h
fix typo
2020-09-28 12:52:32 -04:00
output.cpp
apply utils::strdup() in a few more cases
2021-02-04 17:52:32 -05:00
output.h
fix up some comments
2020-09-14 12:05:45 -06:00
pack.h
…
Package.sh
remove tab and trailing whitespace
2020-03-27 22:25:27 -04:00
pair_beck.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_beck.h
…
pair_born_coul_dsf.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_born_coul_dsf.h
…
pair_born_coul_wolf.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_born_coul_wolf.h
…
pair_born.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_born.h
…
pair_buck_coul_cut.cpp
whitespace fixes
2021-02-28 12:03:50 -05:00
pair_buck_coul_cut.h
Addition of extract method in BuckCoulCut
2021-02-28 11:25:49 +01:00
pair_buck.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_buck.h
…
pair_coul_cut.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_coul_cut.h
…
pair_coul_debye.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_coul_debye.h
…
pair_coul_dsf.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_coul_dsf.h
…
pair_coul_streitz.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
pair_coul_streitz.h
more use of constexpr
2020-12-17 16:01:26 -05:00
pair_coul_wolf.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_coul_wolf.h
…
pair_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_deprecated.h
…
pair_dpd_tstat.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_dpd_tstat.h
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pair_dpd.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_dpd.h
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pair_gauss.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_gauss.h
…
pair_hybrid_overlay.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_hybrid_overlay.h
…
pair_hybrid.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
pair_hybrid.h
…
pair_lj96_cut.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_lj96_cut.h
…
pair_lj_cubic_const.h
increase precision of lj/cubic constants and document how to compute them
2020-12-18 22:33:56 -05:00
pair_lj_cubic.cpp
increase precision of lj/cubic constants and document how to compute them
2020-12-18 22:33:56 -05:00
pair_lj_cubic.h
increase precision of lj/cubic constants and document how to compute them
2020-12-18 22:33:56 -05:00
pair_lj_cut_coul_cut.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_cut_coul_cut.h
…
pair_lj_cut_coul_debye.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_lj_cut_coul_debye.h
…
pair_lj_cut_coul_dsf.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_cut_coul_dsf.h
…
pair_lj_cut_coul_wolf.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_cut_coul_wolf.h
…
pair_lj_cut.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_cut.h
…
pair_lj_expand.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_expand.h
…
pair_lj_gromacs_coul_gromacs.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_gromacs_coul_gromacs.h
…
pair_lj_gromacs.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_lj_gromacs.h
…
pair_lj_relres.cpp
make logic explicit through use of parentheses
2021-03-05 17:54:25 -05:00
pair_lj_relres.h
New pair style lj/relres
2021-02-09 07:29:38 -05:00
pair_lj_smooth_linear.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_smooth_linear.h
…
pair_lj_smooth.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_smooth.h
…
pair_mie_cut.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_mie_cut.h
…
pair_morse.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_morse.h
…
pair_soft.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_soft.h
…
pair_table.cpp
avoid overflow when computing memory address offsets on 64-bit machines
2021-02-05 19:42:07 -05:00
pair_table.h
…
pair_ufm.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_ufm.h
big update
2020-08-24 16:54:16 +02:00
pair_yukawa.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_yukawa.h
…
pair_zbl_const.h
move static constants in pair style out of the globally included header
2020-12-17 14:03:15 -05:00
pair_zbl.cpp
move static constants in pair style out of the globally included header
2020-12-17 14:03:15 -05:00
pair_zbl.h
move static constants in pair style out of the globally included header
2020-12-17 14:03:15 -05:00
pair_zero.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_zero.h
Fix typo
2020-03-14 13:57:48 +09:00
pair.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
pair.h
clarified Voigt ordering and non-Voigt ordering for virial[6]
2021-02-10 09:55:28 -07:00
plugin.cpp
simpler interfaces
2021-03-11 14:02:21 -05:00
plugin.h
simpler interfaces
2021-03-11 14:02:21 -05:00
pointers.h
rephrase
2020-09-23 15:45:29 -04:00
potential_file_reader.cpp
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
potential_file_reader.h
some more second pass cleanup
2020-09-04 00:46:23 -04:00
procmap.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
procmap.h
…
Purge.list
update build system to make it auto-adapt to include python support or not into MLIAP
2020-12-07 17:35:10 -05:00
random_mars.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
random_mars.h
big update
2020-08-24 16:54:16 +02:00
random_park.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
random_park.h
…
rcb.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
rcb.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
read_data.cpp
avoid segfaults with non-template atoms when reading data files
2020-10-26 23:02:24 -04:00
read_data.h
big update
2020-08-24 16:54:16 +02:00
read_dump.cpp
must nullify "readers" array, so there is no crash when deleting it later
2020-10-23 04:21:15 -04:00
read_dump.h
…
read_restart.cpp
update output of read_restart to make read_data and signify if atom style template is used
2020-10-24 01:05:11 -04:00
read_restart.h
…
reader_native.cpp
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
reader_native.h
update formatting style to be more consistent
2020-09-21 02:04:58 -04:00
reader_xyz.cpp
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
reader_xyz.h
…
reader.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
reader.h
…
region_block.cpp
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
region_block.h
…
region_cone.cpp
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
region_cone.h
…
region_cylinder.cpp
apply utils::strdup() in a few more cases
2021-02-04 17:52:32 -05:00
region_cylinder.h
…
region_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
region_deprecated.h
…
region_intersect.cpp
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
region_intersect.h
…
region_plane.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
region_plane.h
…
region_prism.cpp
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
region_prism.h
…
region_sphere.cpp
apply utils::strdup() in a few more cases
2021-02-04 17:52:32 -05:00
region_sphere.h
…
region_union.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
region_union.h
…
region.cpp
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
region.h
…
replicate.cpp
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
replicate.h
…
rerun.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
rerun.h
…
reset_atom_ids.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
reset_atom_ids.h
whitespace
2021-02-17 18:47:41 -05:00
reset_mol_ids.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
reset_mol_ids.h
rechecking some corefiles with IWYU after the many updates
2020-09-03 15:28:07 -04:00
respa.cpp
standardize flags for energy/virial computations in forces
2020-11-16 08:13:33 -07:00
respa.h
…
run.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
run.h
…
set.cpp
apply utils::strdup() in a few more cases
2021-02-04 17:52:32 -05:00
set.h
simplify variable lookup in set command
2020-09-19 16:04:09 -04:00
special.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
special.h
…
suffix.h
…
table_file_reader.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
table_file_reader.h
big update
2020-08-24 16:54:16 +02:00
text_file_reader.cpp
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
text_file_reader.h
more use of constexpr
2020-12-17 16:01:26 -05:00
thermo.cpp
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
thermo.h
intial refactoring of THERMO_ENERGY mask
2021-01-21 10:31:53 -07:00
timer.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
timer.h
…
tokenizer.cpp
add UTF-8 handling to ValueTokenizer class
2021-01-25 23:26:54 -05:00
tokenizer.h
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
universe.cpp
fix typo
2020-12-12 23:43:11 -05:00
universe.h
move version and num_ver from Universe to LAMMPS and make num_ver an int
2020-09-19 11:37:08 -04:00
update.cpp
fix bugs found by or avoid warnings from coverity scan
2021-02-26 15:55:20 -05:00
update.h
Merge branch 'master' into consistent-memory-usage
2020-09-15 12:25:16 -04:00
utils.cpp
Merge pull request #2638 from akohlmey/parse-molecule-refactor
2021-03-08 20:04:07 -05:00
utils.h
new convencience function for checking valid IDs (includes unit tests)
2021-03-02 11:02:09 -05:00
variable.cpp
timestep processing functions must use bigint instead of int
2021-02-05 19:23:05 -05:00
variable.h
add support for variable names to id introspection in library interface
2020-10-04 06:01:26 -04:00
velocity.cpp
make use of utils::strdup()
2021-02-04 17:33:02 -05:00
velocity.h
…
verlet.cpp
standardize flags for energy/virial computations in forces
2020-11-16 08:13:33 -07:00
verlet.h
…
version.h
change version strings to 10 Feb 2021
2021-02-12 06:15:06 -06:00
write_coeff.cpp
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
write_coeff.h
…
write_data.cpp
for atom style template only write out the number of types
2020-10-23 21:51:55 -04:00
write_data.h
more IWYU updates
2020-09-03 00:22:09 -04:00
write_dump.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
write_dump.h
…
write_restart.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
write_restart.h
more IWYU updates
2020-09-03 00:22:09 -04:00